Vibrations table: ECCE assigns mode symmetry and describes each mode (IR/Raman teaching)
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调研方向
Start by reading NModePanel.C and tracing the existing symmetry code and normal mode data for the supported chemistry codes. The issue calls for a wx-free analysis library with a command-line test; begin by checking how those modes and point-group operations are represented. Done means symmetry and activity assignments plus internal-coordinate mode descriptions match the listed textbook examples and program output.
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描述
For teaching, the vibration table should say what each IR/Raman peak is. Today it has Frequency, Sym, Infrared and Raman, and Sym is filled only by codes that print mode symmetry: Gaussian and MOPAC. ORCA, NWChem and ECCE-QM print none, so the column shows mode numbers. (The comment in NModePanel.C that says orca.desc extracts VIBSYM is wrong.)
1. Symmetry, for every code
- Apply the molecule's point-group operations (existing symmetry code) to each mode's displacement vector and read the irrep from the characters.
- Add IR active / Raman active from the character table, so a mode with no IR intensity is explained.
- Where the code prints labels as well (Gaussian, MOPAC), the test compares ours with theirs.
2. A Mode column describing the motion
- Project each normal mode onto internal coordinates (bond stretches, angle bends, out-of-plane bends, torsions) and show the dominant ones with their share, e.g.
C=O stretch 86%,H–O–H bend. - Equivalent coordinates moving in phase are symmetric, out of phase antisymmetric (
O–H stretch, sym./antisym.). - Bond names follow the Builder's bond orders (C=O, C≡N).
Layout: the analysis goes in a wx-free library with a command-line test; the panel only shows the columns.
Checks: textbook assignments for H2O, CO2, NH3, CH4, HCHO and benzene, and the mode descriptions ORCA and NWChem print where they exist.
Codes: every code that gives normal modes (Gaussian 16, ORCA, NWChem, MOPAC, ECCE-QM).
Labels on the plotted peaks are not part of this.
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